EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A546CQ0584
EPA CompTox	DTXSID80199007

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A546CQ0584

EPA CompTox

DTXSID80199007


InChI Key	XGUHPTGEXRHMQQ-BGJMDTOESA-N
Smiles	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CCC2=O
InChI	InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1

InChI Key

XGUHPTGEXRHMQQ-BGJMDTOESA-N

Smiles

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CCC2=O

InChI

InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1

Property Name	Value
Molecular Formula	C19H26O3
Molecular Weight	302.19
AlogP	3.06
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	54.37
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H26O3

Molecular Weight

302.19

AlogP

3.06

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

54.37

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	510-64-5
NORMAN SUSDAT
FDA SRS	A546CQ0584
PubChem	252379
ChemSpider	6177.0

Resources

Reference

CAS NUMBER

510-64-5

NORMAN SUSDAT

FDA SRS

A546CQ0584

PubChem

252379

ChemSpider

6177.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

19-HYDROXY-4-ANDROSTENE-3,17-DIONE

Structure

Physicochemical Descriptors

Cross References